Title
Corrections to Slater exchange potential in terms of Dirac idempotent density matrix: With an approximate application to Be-like positive atomic ions for large atomic number Corrections to Slater exchange potential in terms of Dirac idempotent density matrix: With an approximate application to Be-like positive atomic ions for large atomic number
Author
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Source (journal)
The journal of chemical physics. - New York, N.Y.
Volume/pages
119(2003) :12 , p. 5789-5794
ISSN
0021-9606
ISI
000185116700003
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Abstract
In earlier studies, we have considered the exchange energy density epsilon(x)(r) in terms of the Dirac density matrix rho(1)(r,r(')) for the nonrelativistic limit of large atomic number Z in (i) the Be-like series with configuration (1s)(2)(2s)(2) and (ii) the Ne-like series with closed K+L shells. Subsequently the work of Della Sala and Gorling [J. Chem. Phys. 115, 5718 (2001)] has appeared, in which an integral equation for the exchange potential v(x)(r) is given in terms of the idempotent Dirac density matrix, based on the admittedly drastic approximation that the Hartree-Fock and the Kohn-Sham determinants are equal. Here a formally exact generalization of the integral equation is set up and an approximate solution is presented for the Be series at large Z. (C) 2003 American Institute of Physics.
E-info
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000185116700003&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000185116700003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000185116700003&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848